The relationship between formate adsorption energy and electronic properties: A first principles density functional theory study

被引：0

作者：

HongYan Ma

GuiChang Wang

Yoshitada Morikawa

Junji Nakamura

机构：

[1] Nankai University,Department of Chemistry, and Center of Theoretical Chemistry Study

[2] Osaka University,The Institute of Scientific and Industrial Research (ISIR)

[3] National Institute of Advanced Industrial Science and Technology (AIST),Research Institute for Computational Sciences (RICS)

[4] University of Tsukuba,Institute of Materials Science

来源：

Science in China Series B: Chemistry | 2009年 / 52卷

关键词：

formate; metal; DFT-GGA; slab model; adsorption energy; d-band center;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

First principles density functional theory calculations have been performed for the chemisorption of formate adsorption on some metal surfaces. For the most stable adsorption site of short- bridge, the calculated formate adsorption energy follows the order of Au(110) < Ag(110) < Cu(110) < Pd(110) < Pt(110) < Ni(110) < Rh(110) < Fe(100) < Mo(100), and a clear linear correlation exists between the adsorption energy and the corresponding heat of formation of metal oxides. Moreover, it has been found that the formate adsorption energy for the transition metals can be correlated well with its d-band center (ɛd), and the IB Group metals can be described by the coupling matrix element square (Vad2).

引用

页码：1427 / 1433

页数：6

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